ACCESSION: MSBNK-Eawag-EQ301555
RECORD_TITLE: Celiprolol; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3015
CH$NAME: Celiprolol
CH$NAME: 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxy-propoxy]phenyl]-1,1-diethyl-urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H33N3O4
CH$EXACT_MASS: 379.24711
CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C
CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)
CH$LINK: CAS
56980-93-9
CH$LINK: KEGG
D07660
CH$LINK: PUBCHEM
CID:2663
CH$LINK: INCHIKEY
JOATXPAWOHTVSZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2563
CH$LINK: COMPTOX
DTXSID3020259
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 378.2399
MS$FOCUSED_ION: PRECURSOR_M/Z 378.2398
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-004i-0900000000-a8bdc80a8e1a59ed7fbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0138 C2H3O2- 1 59.0139 -1.07
78.0349 C5H4N- 1 78.0349 -0.29
92.0506 C6H6N- 1 92.0506 0.08
93.0346 C6H5O- 1 93.0346 -0.09
106.0299 C6H4NO- 1 106.0298 0.21
107.0376 C6H5NO- 1 107.0377 -0.49
108.0455 C6H6NO- 1 108.0455 0.12
118.0298 C7H4NO- 1 118.0298 -0.4
119.0503 C8H7O- 1 119.0502 0.1
120.0455 C7H6NO- 1 120.0455 -0.06
133.0533 C8H7NO- 1 133.0533 0.21
134.0248 C7H4NO2- 1 134.0248 0.66
134.0611 C8H8NO- 1 134.0611 -0.06
135.0452 C8H7O2- 1 135.0452 0.27
148.0404 C8H6NO2- 1 148.0404 0.32
148.0769 C9H10NO- 1 148.0768 0.56
149.0482 C8H7NO2- 1 149.0482 -0.45
150.056 C8H8NO2- 1 150.0561 -0.61
160.0404 C9H6NO2- 1 160.0404 0.11
161.0608 C10H9O2- 1 161.0608 -0.02
162.0562 C9H8NO2- 1 162.0561 1.1
162.0924 C10H12NO- 1 162.0924 -0.48
163.0765 C10H11O2- 1 163.0765 0.29
174.0561 C10H8NO2- 1 174.0561 0.05
175.0643 C10H9NO2- 1 175.0639 2.3
176.036 C9H6NO3- 1 176.0353 4.11
176.0712 C10H10NO2- 1 176.0717 -3.02
188.0718 C11H10NO2- 1 188.0717 0.47
190.0874 C11H12NO2- 1 190.0874 0.09
204.1029 C12H14NO2- 1 204.103 -0.55
219.0774 C11H11N2O3- 1 219.0775 -0.44
247.1091 C13H15N2O3- 1 247.1088 1.07
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
59.0138 173375.7 9
78.0349 266908.7 15
92.0506 61260.2 3
93.0346 162631.4 9
106.0299 757696.8 42
107.0376 44775.1 2
108.0455 34810.6 1
118.0298 182564.6 10
119.0503 176487.5 9
120.0455 87543.4 4
133.0533 30717 1
134.0248 3244289.8 182
134.0611 2426283.8 136
135.0452 265377.1 14
148.0404 108474.1 6
148.0769 182871.1 10
149.0482 980113 55
150.056 240913 13
160.0404 1565819.4 88
161.0608 840441.9 47
162.0562 94495 5
162.0924 55806.2 3
163.0765 56092.6 3
174.0561 147330 8
175.0643 111935.6 6
176.036 7918402.7 445
176.0712 17756169.4 999
188.0718 106741.5 6
190.0874 5295463.1 297
204.1029 1176864.8 66
219.0774 289733.8 16
247.1091 65009.9 3
//
